Crystallography Open Database

Information card for entry 1515934

Preview

Coordinates	1515934.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H51 N O5 S
Calculated formula	C30 H51 N O5 S
SMILES	CSCC[C@@H](C(=O)OC)NC(=O)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)[C@@H](O)C[C@H]1[C@H]2CC[C@H]2[C@]1(C)CC[C@H](C2)O)C
Title of publication	Bile acid‒amino acid ester conjugates: gelation, structural properties, and thermoreversible solid to solid phase transition
Authors of publication	Noponen, Virpi; Nonappa,; Lahtinen, Manu; Valkonen, Arto; Salo, Hannu; Kolehmainen, Erkki; Sievänen, Elina
Journal of publication	Soft Matter
Year of publication	2010
Journal volume	6
Journal issue	16
Pages of publication	3789
a	10.1765 ± 0.0004 Å
b	7.5262 ± 0.0003 Å
c	19.5268 ± 0.0008 Å
α	90°
β	102.747 ± 0.002°
γ	90°
Cell volume	1458.71 ± 0.1 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.1282
Residual factor for significantly intense reflections	0.0719
Weighted residual factors for significantly intense reflections	0.109
Weighted residual factors for all reflections included in the refinement	0.1297
Goodness-of-fit parameter for all reflections included in the refinement	1.068
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1515934.cif
112458	2014-05-01	cif/ Adding structures of 1515932, 1515933, 1515934, 1515935 via cif-deposit CGI script.	1515934.cif